6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid

C22H40O4 — CID 161048560

IUPAC6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid
SMILESC=CC(=O)OCCCCCC(C)C.CCC=C(CCCCCC)C(=O)O
InChIInChI=1S/2C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-3-5-6-7-9-10(8-4-2)11(12)13/h4,10H,1,5-9H2,2-3H3;8H,3-7,9H2,1-2H3,(H,12,13)
InChIKeyUBVAHCYVCKHNJP-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.31
Rot. Bonds14

About 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid

6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid (PubChem CID 161048560) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid.

Molecular Properties

Compound Name6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid
PubChem CID161048560
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid
SMILESC=CC(=O)OCCCCCC(C)C.CCC=C(CCCCCC)C(=O)O
InChIInChI=1S/2C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-3-5-6-7-9-10(8-4-2)11(12)13/h4,10H,1,5-9H2,2-3H3;8H,3-7,9H2,1-2H3,(H,12,13)
InChIKeyUBVAHCYVCKHNJP-UHFFFAOYSA-N
XLogP6.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
6-methylheptyl dodecanoate;prop-2-enoic acid
CID 174662232
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate
CID 175776975
dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
CID 174949376

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid?
The IUPAC name of 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid (CID 161048560) is 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid.
What is the SMILES notation for 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid?
The canonical SMILES for 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid is C=CC(=O)OCCCCCC(C)C.CCC=C(CCCCCC)C(=O)O.
What is the InChIKey of 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid?
The InChIKey is UBVAHCYVCKHNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-3-5-6-7-9-10(8-4-2)11(12)13/h4,10H,1,5-9H2,2-3H3;8H,3-7,9H2,1-2H3,(H,12,13).
What are the key properties of 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid?
6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.31, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid is sourced from PubChem (CID 161048560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).